1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone

C21H25N5O3S — CID 5310469

IUPAC1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCCCCC4)nn23)cc1OC
InChIInChI=1S/C21H25N5O3S/c1-28-16-8-7-15(13-17(16)29-2)21-23-22-18-9-10-19(24-26(18)21)30-14-20(27)25-11-5-3-4-6-12-25/h7-10,13H,3-6,11-12,14H2,1-2H3
InChIKeyDPNDYXYYZNIEKJ-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.30
Rot. Bonds6

About 1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone

1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone (PubChem CID 5310469) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
PubChem CID5310469
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCCCCC4)nn23)cc1OC
InChIInChI=1S/C21H25N5O3S/c1-28-16-8-7-15(13-17(16)29-2)21-23-22-18-9-10-19(24-26(18)21)30-14-20(27)25-11-5-3-4-6-12-25/h7-10,13H,3-6,11-12,14H2,1-2H3
InChIKeyDPNDYXYYZNIEKJ-UHFFFAOYSA-N
XLogP3.30
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 7117883
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7118198
1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 7190628
N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554195
N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554198
3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118319
(2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7111834
6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935776
N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16825459
3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118314
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3181060
2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50771695

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone (CID 5310469) is 1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone is COc1ccc(-c2nnc3ccc(SCC(=O)N4CCCCCC4)nn23)cc1OC.
What is the InChIKey of 1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
The InChIKey is DPNDYXYYZNIEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-28-16-8-7-15(13-17(16)29-2)21-23-22-18-9-10-19(24-26(18)21)30-14-20(27)25-11-5-3-4-6-12-25/h7-10,13H,3-6,11-12,14H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone has a molecular weight of 427.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone is sourced from PubChem (CID 5310469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).